4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine

C32H36N5O4S+ — CID 123664131

About 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine

4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine (PubChem CID 123664131) has the molecular formula C32H36N5O4S+ and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine.

Molecular Properties

• Compound Name: 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine
• PubChem CID: 123664131
• Molecular Formula: C32H36N5O4S+
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.25
• IUPAC Name: 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine
• SMILES: CCc1cc(S(C)(=O)=O)ncc1Nc1cc2c(ncn2C)[n+](C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1
• InChI: InChI=1S/C32H36N5O4S/c1-6-24-17-31(42(5,38)39)33-19-29(24)35-25-18-30-32(34-21-36(30)2)37(20-25)26(15-22-7-11-27(40-3)12-8-22)16-23-9-13-28(41-4)14-10-23/h7-14,17-21,26,35H,6,15-16H2,1-5H3/q+1
• InChIKey: YFRAOWFOUPYYSC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine?

The IUPAC name of 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine (CID 123664131) is 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine.

What is the SMILES notation for 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine?

The canonical SMILES for 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine is CCc1cc(S(C)(=O)=O)ncc1Nc1cc2c(ncn2C)[n+](C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1.

What is the InChIKey of 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine?

The InChIKey is YFRAOWFOUPYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N5O4S/c1-6-24-17-31(42(5,38)39)33-19-29(24)35-25-18-30-32(34-21-36(30)2)37(20-25)26(15-22-7-11-27(40-3)12-8-22)16-23-9-13-28(41-4)14-10-23/h7-14,17-21,26,35H,6,15-16H2,1-5H3/q+1.

What are the key properties of 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine?

4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine has a molecular weight of 586.74 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-bis(4-methoxyphenyl)propan-2-yl]-N-(4-ethyl-6-methylsulfonyl-3-pyridinyl)-1-methylimidazo[4,5-b]pyridin-4-ium-6-amine is sourced from PubChem (CID 123664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).